2-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid

C16H14N4O10 — CID 147909398

IUPAC2-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)CN1C(=O)C=CC1=O)N(CC(=O)O)C(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C16H14N4O10/c21-9-1-2-10(22)17(9)5-13(25)19(7-15(27)28)20(8-16(29)30)14(26)6-18-11(23)3-4-12(18)24/h1-4H,5-8H2,(H,27,28)(H,29,30)
InChIKeyIFURLLBJWWJUHL-UHFFFAOYSA-N
MW422.31 g/mol
LogP-3.42
Rot. Bonds8

About 2-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid

2-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid (PubChem CID 147909398) has the molecular formula C16H14N4O10 and a molecular weight of 422.31 g/mol. Its IUPAC name is 2-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid
PubChem CID147909398
Molecular FormulaC16H14N4O10
Molecular Weight422.31 g/mol
Exact Mass422.07
IUPAC Name2-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)CN1C(=O)C=CC1=O)N(CC(=O)O)C(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C16H14N4O10/c21-9-1-2-10(22)17(9)5-13(25)19(7-15(27)28)20(8-16(29)30)14(26)6-18-11(23)3-4-12(18)24/h1-4H,5-8H2,(H,27,28)(H,29,30)
InChIKeyIFURLLBJWWJUHL-UHFFFAOYSA-N
XLogP-3.42
TPSA189.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 5-3.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[Amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid
CID 10036667
2,2'-((2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl)azanediyl)diacetic acid
CID 12968596
2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-ethylpyrrole-2,5-dione
CID 19812782
2-[Amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid;hydrochloride
CID 19922511
2-[4,10-Bis(carboxymethyl)-7-[2-(2,5-dioxopyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89400995
2-[4,7-Bis(carboxymethyl)-10-[2-[(2,5-dioxopyrrol-1-yl)-ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 117970059
2-[Bis[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid
CID 134285721
2-[2-(2,5-Dioxopyrrol-1-yl)ethyl-methylamino]acetic acid
CID 134451540
2-[Bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid
CID 146425686
3-[[Carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid
CID 155088917
2-[[2-(2,5-Dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid
CID 155607014
Tert-butyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]amino]acetate
CID 157020834

Frequently Asked Questions

What is the IUPAC name of 2-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid (CID 147909398) is 2-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid is O=C(O)CN(C(=O)CN1C(=O)C=CC1=O)N(CC(=O)O)C(=O)CN1C(=O)C=CC1=O.
What is the InChIKey of 2-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid?
The InChIKey is IFURLLBJWWJUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O10/c21-9-1-2-10(22)17(9)5-13(25)19(7-15(27)28)20(8-16(29)30)14(26)6-18-11(23)3-4-12(18)24/h1-4H,5-8H2,(H,27,28)(H,29,30).
What are the key properties of 2-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid?
2-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid has a molecular weight of 422.31 g/mol, XLogP of -3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 147909398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).